scholarly journals Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

2021 ◽  
Vol 21 (6) ◽  
pp. 1484
Author(s):  
Muhammad Rifqi Al Fauzan ◽  
Trias Prima Satya ◽  
Galih Setyawan ◽  
Imam Fahrurrozi ◽  
Fitri Puspasari ◽  
...  
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Adsorption Mechanism ◽  
Adsorption Process ◽  
Water Molecules ◽  
Aqueous Environment ◽  
First Principles Calculations ◽  
Toxic Heavy Metal ◽  
Structural And Electronic Properties ◽  
Spontaneous Reaction

We perform first-principles calculations to investigate the adsorption process of methyl mercury (MeHg) on germanene with the presence of water molecules. We calculate the formation energy and density of states to determine the effect of the adsorption of MeHg on the structural and electronic properties of germanene. Our results show that MeHg is chemisorbed on germanene through a spontaneous reaction. The calculated formation energy of the system is -1.61 eV. We also carry out charge distribution and charge transfer calculations based on the Mulliken model to understand the adsorption mechanism of MeHg.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

2022 ◽  
Vol 152 ◽  
pp. 106684
Author(s):  
Yunjian Li ◽  
Haoqiang Ai ◽  
Kin Ho Lo ◽  
Youchao Kong ◽  
Hui Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
Tricalcium Silicate ◽  
First Principles Calculations ◽  
Insight Into

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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